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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1966

Breakup of Droplets in an Accelerating Gas Flow

A study of droplet breakup phenomena by an accelerating gas flow is described. The phenomena are similar to what propellant droplets experience when exposed to accelerating combustion gas flow in a rocket engine combustion zone. Groups of several dozen droplets in the 100-10 750-micron-diameter range were injected into a flowing inert gas in a transparent rectangular nozzle. Motion photography of the behavior of the droplets at various locations in the accelerating gas flow has supplied quantitative and qualitative data on the breakup phenomena which occur under conditions similar to those found in large rocket engine combustors. A blowgun injection device, used to inject very small amounts of liquid at velocities of several hundred feet per second into a moving gas stream, is described. The injection device was used to inject small amounts of liquid RP-1 and water into the gas stream at a velocity essentially equal to the gas velocity where the group of droplets was allowed to stabilize its formation in a constant area section before entering the convergent section of the transparent nozzle. Favorable comparison with the work of previous investigators who have used nonaccelerating gas flow is found with the data obtained from this study with accelerating gas flow. The criterion for the conditions of minimum severity required to produce shear-type droplet breakup in an accelerating gas flow is found to agree well with the criterion previously established at Rocketdyne for breakup in nonaccelerating flow. An extension of the theory of capillary surface wave effects during droplet breakup is also presented. Capillary surface waves propagating in the surface of the droplet, according to classical hydrodynamical laws, are considered. The waves propagate tangentially over the surface of the droplet from the forward stagnation point to the major diameter. Consideration of the effects of relative gas velocity on the amplitude growth of these waves allows conclusions to be made regarding rates of the droplet breakup processes and total time of the breakup process.

Dickerson, R. A.↗
DOE OSTI2024

High-Pressure Rate Rules for Ether Alkylperoxy Radical Isomerization

The first isomerization reaction of an alkylperoxy (RO 2 ) radical holds significant importance in low-temperature oxidation, as it governs the branching ratios of the hydroperoxyalkyl (QOOH) radicals, which influence the competition between the chain-propagation and chain-branching reactions. In this study, we systematically calculated high-pressure rate rules for the RO 2 isomerization reaction of monoethers, exploring 5-, 6-, 7-, and 8-membered ring transition states. Primary, secondary, and tertiary carbon sites, where both the abstracting peroxy group and the abstracted hydrogen are located, were considered, with particular emphasis on distinguishing between secondary carbons adjacent (alpha) and nonadjacent to the ether functional group. Using the G4//B3LYP/6-311++G(2df,2pd) level of theory and the transition state theory, we estimated the rate constants and the Arrhenius coefficient for over 120 possible isomerization reactions. We examined the effect of ring size and ring atoms, revealing that 6- and 7-membered ring isomerizations were generally the fastest. The impact of the ether functional group on transition states was investigated by comparing reactions with identical ring size, peroxy, and radical positions, but with the ether functional group positioned either outside (i.e., out) or inside (i.e., in) the transition state ring, leading to differences in the rate constants. When comparing to analogous alkane rate constants, differences of up to an order of magnitude were observed, underscoring the need for caution when assigning rate rules by analogy. We applied our rate constants in the di-iso-butyl ether kinetic model and evaluated their influence on low-temperature chemistry finding that they altered the branching ratios by up to a factor of 9, highlighting the significance of site-specific rate constants for more accurate low-temperature modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

Electrochemical Impedance Spectroscopy of Conductive Polymer Coatings

Electrochemical impedance spectroscopy (EIS) was used to investigate the corrosion protection performance of twenty nine proprietary conductive polymer coatings for cold rolled steel under immersion in 3.55 percent NaCl. Corrosion potential as well as Bode plots of the data were obtained for each coating after one hour immersion, All coatings, with the exception of one, have a corrosion potential that is higher in the positive direction than the corrosion potential of bare steel under the same conditions. Group A consisted of twenty one coatings with Bode plots indicative of the capacitive behavior characteristic of barrier coatings. An equivalent circuit consisting of a capacitor in series with a resistor simulated the experimental EIS data for these coatings very well. Group B consisted of eight coatings that exhibited EIS spectra showing an inflection point which indicates that two time constants are present. This may be caused by an electrochemical process taking place which could be indicitive of coating failing. These coatings have a lower impedance that those in Group A.

Calle, Luz Marina↗
DOE OSTI2023

Kinetic model-based group contribution method for derived cetane number prediction of oxygenated fuel components and blends

A four-step autoignition model was used to derive an expression for the ignition delay (ID) measured in ignition quality testers (IQT) with the derived cetane number (DCN) determined from this ID using the ASTM D6890 standard correlation. The model predicts DCN for individual compounds and blends as a function of each compound's global initiation and net chain branching rate constants. Expressions for these values were determined assuming they could be related to the functional groups present in each compound. Measurement data for 125 compounds and 94 binary and ternary blends (including oxygenates: alcohols, aldehydes, esters, ethers, and ketones), from literature and from measurements performed in our lab, were used to obtain the dependence of the measured ignition delay on each functional group. The new kinetic model-based group contribution method was able to predict the ignition delay of both pure compounds and blends, with an average DCN error of 4.4 (19%) and 2.8 (11%), respectively. Here, the blend model was also used to develop an ID mixing rule by incorporating existing IQT ignition delay data for each compound. Use of the mixing rule gave an average DCN error of 3.6 (16%) for blends. Both the blend model and mixing rule were found to be superior compared to standard linear by volume fraction or mole fraction mixing rules commonly used to estimate the DCN of mixtures.

42 ENGINEERING↗
DOE OSTI2022

Primary donor triplet states of Photosystem I and II studied by Q-band pulse ENDOR spectroscopy

The photoexcited triplet state of the “primary donors” in the two photosystems of oxygenic photosynthesis has been investigated by means of electron-nuclear double resonance (ENDOR) at Q-band (34 GHz). The data obtained represent the first set of 1 H hyperfine coupling tensors of the 3 P700 triplet state in PSI and expand the existing data set for 3 P680. We achieved an extensive assignment of the observed electron-nuclear hyperfine coupling constants (hfcs) corresponding to the methine α-protons and the methyl group β-protons of the chlorophyll (Chl) macrocycle. The data clearly confirm that in both photosystems the primary donor triplet is located on one specific monomeric Chl at cryogenic temperature. In comparison to previous transient ENDOR and pulse ENDOR experiments at standard X-band (9–10 GHz), the pulse Q-band ENDOR spectra demonstrate both improved signal-to-noise ratio and increased resolution. The observed ENDOR spectra for 3 P700 and 3 P680 differ in terms of the intensity loss of lines from specific methyl group protons, which is explained by hindered methyl group rotation produced by binding site effects. Contact analysis of the methyl groups in the PSI crystal structure in combination with the ENDOR analysis of 3 P700 suggests that the triplet is located on the Chl a' (P A ) in PSI. The results also provide additional evidence for the localization of 3 P680 on the accessory Chl D1 in PSII.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1992

On the RNG theory of turbulence

The Yakhot and Orszag (1986) renormalization group (RNG) theory of turbulence has generated a number of scaling law constants in reasonable quantitative agreement with experiments. The theory itself is highly mathematical, and its assumptions and approximations are not easily appreciated. The present paper reviews the RNG theory and recasts it in more conventional terms using a distinctly different viewpoint. A new formulation based on an alternative interpretation of the origin of the random force is presented, showing that the artificially introduced epsilon in the original theory is an adjustable parameter, thus offering a plausible explanation for the remarkable record of quantitative success of the so-called epsilon-expansion procedure.

Lam, S. H.↗
NASA NTRS1998

Doping Scheme of Semiconducting Atomic Chains

Atomic chains, precise structures of atomic scale created on an atomically regulated substrate surface, are candidates for future electronics. A doping scheme for intrinsic semiconducting Mg chains is considered. In order to suppress the unwanted Anderson localization and minimize the deformation of the original band shape, atomic modulation doping is considered, which is to place dopant atoms beside the chain periodically. Group I atoms are donors, and group VI or VII atoms are acceptors. As long as the lattice constant is long so that the s-p band crossing has not occurred, whether dopant atoms behave as donors or acceptors is closely related to the energy level alignment of isolated atomic levels. Band structures are calculated for Br-doped (p-type) and Cs-doped (n-type) Mg chains using the tight-binding theory with universal parameters, and it is shown that the band deformation is minimized and only the Fermi energy position is modified.

Toshishige, Yamada↗
NASA NTRS2019

Computing Rotational, Rovibrational, and Vibrational Spectra for Astronomical Observations: High Accuracy Line Lists for High Temperatures, Limited Line Lists for Biosignature Molecules, and PAH Emission Spectra

Over the last several years, our group has been involved in developing approaches to compute highly accurate spectroscopic constants and vibrational frequencies for small transient molecules that may be used in the interpretation and assignment of high-resolution laboratory experiments as well as high-resolution astronomical spectra. Additionally, we have used the computed spectroscopic constants to simulate purely rotational and rovibrational spectra so that these may be compared directly with high- resolution astronomical observations, and we have worked on developing approaches that can be applied to much larger molecules, such as PAHs, where we can explicitly determine an harmonic corrections to vibrational modes as well as take into account intensity sharing due to resonances. Another part of our work in spectroscopic signatures involves computing highly accurate line lists for common molecules, such as CO2, SO2, and NH3, which occur in many astrophysical environments, including the atmospheres of exoplanets, and often need to have their lines identified in high- resolution observations in order to determine which lines are due to other molecules. In order to characterize the atmospheres of hot exoplanets, these line lists need to be very accurate and extend to very high energies. I will discuss our latest work in these areas of astrochemical spectroscopy research.

Lee, Timothy J.↗
NASA NTRSDate not supplied

Computing rovibrational, vibrational, and cascade emission spectra for comparison to astronomical observations

Over the last several years, our group has been involved in developing approaches to compute highly accurate spectroscopic constants and vibrational frequencies for small transient molecules that may be used in the interpretation and assignment of high-resolution laboratory experiments as well as high-resolution astronomical spectra. Additionally, we have used the computed spectroscopic constants to simulate purely rotational and rovibrational spectra so that these may be compared directly with high-resolution astronomical observations, and we have worked on developing approaches that can be applied to much larger molecules, such as polycyclic aromatic hydrocarbon (PAH) molecules, where we can explicitly determine anharmonic corrections to vibrational frequencies as well as take into account intensity sharing due to resonances. In addition, for PAH molecules we have used the anharmonic data to compute a library of temperature-dependent anharmonic vibrational spectra, with proper inclusion of polyad resonances, which can then be used to model the cascade emission spectra of PAH molecules – the type of spectra directly observed by astronomers. Another part of our work in spectroscopic signatures involves computing highly accurate line lists for common molecules, such as CO2, SO2, and NH3, which occur in many astrophysical environments, including the atmospheres of exoplanents, and often need to have their lines identified in high-resolution observations in order to determine which lines are due to other molecules. In order to characterize the atmospheres of hot exoplanets, these line lists need to be very accurate and extend to very high energies. I will discuss our latest work in these areas of astrochemical spectroscopy research.

Timothy J Lee↗
DOE OSTI2024

Electron transfer in a crystalline cytochrome with four hemes

Diffusion of electrons over distances on the order of 100 μm has been observed in crystals of a small tetraheme cytochrome (STC) from Shewanella oneidensis [J. Huang et al . J. Am. Chem. Soc. 142, 10459–10467 (2020)]. Electron transfer between hemes in adjacent subunits of the crystal is slower and more strongly dependent on temperature than had been expected based on semiclassical electron-transfer theory. Here, in this work, we explore explanations for these findings by molecular-dynamics simulations of crystalline and monomeric STC. New procedures are developed for including time-dependent quantum mechanical energy differences in the gap between the energies of the reactant and product states and for evaluating fluctuations of the electronic-interaction matrix element that couples the two hemes. Rate constants for electron transfer are calculated from the time- and temperature-dependent energy gaps, coupling factors, and Franck–Condon-weighted densities of states using an expression with no freely adjustable parameters. Back reactions are considered, as are the effects of various protonation states of the carboxyl groups on the heme side chains. Interactions with water are found to dominate the fluctuations of the energy gap between the reactant and product states. The calculated rate constant for electron transfer from heme IV to heme Ib in a neighboring subunit at 300 K agrees well with the measured value. However, the calculated activation energy of the reaction in the crystal is considerably smaller than observed. We suggest two possible explanations for this discrepancy. The calculated rate constant for transfer from heme I to II within the same subunit of the crystal is about one-third that for monomeric STC in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1979

An examination of a group-velocity criterion for the breakdown of an idealized vortex flow

The phenomenon of vortex breakdown is believed to be associated with a finite amplitude wave that has become trapped at the critical or breakdown location. The conditions at which the propagating waves become trapped at a certain axial location were examined by use of a group-velocity criterion implied by Landahl's general theory of wave trapping. An ideal vortex having constant vorticity and uniform axial velocity at the inlet of a slowly diverging duct was studied. The linear wave propagation analysis is applied to the base flow at several axial stations for several values of the ratio of swirl velocity to axial velocity at the inlet of the divergent duct, assuming a locally parallel flow. The dipsersion relations and hence the group velocities of both the symmetric (n = 0) and asymmetric modes (n = + or - 1) were investigated. The existence of a critical state in the flow (at which the group velocity vanishes), and its relationship to the stagnation point on the axis of the duct and to the occurrence of an irregular singularity in the equations governing wave propagation in the flow field are discussed.

Tsai, C. Y.↗
NASA NTRS2010

Adaptive Control Allocation in the Presence of Actuator Failures

In this paper, a novel adaptive control allocation framework is proposed. In the adaptive control allocation structure, cooperative actuators are grouped and treated as an equivalent control effector. A state feedback adaptive control signal is designed for the equivalent effector and allocated to the member actuators adaptively. Two adaptive control allocation algorithms are proposed, which guarantee closed-loop stability and asymptotic state tracking in the presence of uncertain loss of effectiveness and constant-magnitude actuator failures. The proposed algorithms can be shown to reduce the controller complexity with proper grouping of the actuators. The proposed adaptive control allocation schemes are applied to two linearized aircraft models, and the simulation results demonstrate the performance of the proposed algorithms.

Liu, Yu↗
NASA NTRS1979

Spectral evolution of multiply impulsive solar bursts

Some results from the analysis of a set of multiply impulsive hard X-ray and microwave solar bursts are presented, showing that some bursts can exhibit widely different magnetic-field strengths at different times. Two categories of microwave spectral behavior are identified: those events during which the microwave turnover frequency (MTF) and spectral shape (SS) remain the same from peak to peak, and those during which the MTF and SS change significantly. These categories correspond to two classes of multiply impulsive bursts: those for which the emission can be characterized by a constant magnetic field and therefore a single source region, and those in which groups of component spikes appear to originate in regions of different magnetic-field strengths, corresponding to separate source regions which flare sequentially. With regard to the latter type, examples are presented, the discrete flaring regions are examined, and their spatial separations are estimated.

Karpen, J. T.↗
NASA NTRS1994

Polyimides containing pendent siloxane groups

Novel polyimides containing pendent siloxane groups (PISOX) were prepared by the reaction of functionalized siloxane compounds with hydroxy containing polyimides (PIOH). The pendent siloxane groups on the polyimide backbone offer distinct advantages such as lowering the dielectric constant and moisture resistance and enhanced atomic oxygen resistance. The siloxane containing polyimides are potentially useful as protective silicon oxide coatings and are useful for a variety of applications where atomic oxygen resistance is needed.

Connell, John W.↗
NASA NTRS1994

Observations of changes in the bolometric contrast of sunspots

Rapid changes in the total solar irradiance from space borne sensors are largely due to the passage of large sunspots across the disk. The effect of sunspots has often been modeled, using ground-based observations, by the use of a sunspot index such as the PSI, which assumes that all sunspots have the same thermal structure, which remains constant with time. In this paper, we report on photometric observations of sunspot groups that show significant differences in their mean bolometric contrast ( up to a factor of 2) and some of which show cooling or warming during their disk transit. Most of these changes can be ascribed to the changing ratio of umbral-to-prenumbral area. By measuring the mean temperature or bolometric contrast, together with corrected (hemispherical) areas, we can determine the instantaneous solar luminosity fluctuation and its diurnal change due to individual sunspot groups. These results show that the use of solar indices based on estimates of sunspot area and fixed sunspot contrast, such as the photometric sunspot index, do not remove all of the significant sunspot effects from satellite measurements of the total solar irradiance.

Chapman, G. A.↗
NASA NTRS2008

Andreyivanovite: A Second New Phosphide from the Kaidun Meteorite

Andreyivanovite (ideally FeCrP) is another new phosphide species from the Kaidun meteorite, which fell in South Yemen in 1980. Kaidun is a unique breccia containing an unprecedented variety of fragments of different chondritic as well as achondritic lithologies. Andreyivanovite was found as individual grains and linear arrays of grains with a maximum dimension of 8 m within two masses of Fe-rich serpentine. In one sample it is associated with Fe-Ni-Cr sulfides and florenskyite (FeTiP). Andreyivanovite is creamy white in reflected light, and its luster is metallic. The average of nine electron microprobe analyses yielded the formula Fe(Cr0.587 Fe0.150 V0.109 Ti0.081 Ni0.060 Co0.002)P. Examination of single grains of andreyivanovite using Laue patterns collected by in-situ synchrotron X-ray diffraction (XRD), and by electron backscattered diffraction revealed that it is isostructural with florenskyite; we were unable to find single crystals of sufficient quality to perform a complete structure analysis. Andreyivanovite crystallizes in the space group Pnma, and has the anti-PbCl2 structure. Previously-determined cell constants of synthetic material [a = 5.833(1), b = 3.569(1), c = 6.658(1) A] were consistent with our XRD work. We used the XPOW program to calculate a powder XRD pattern; the 5 most intense reflections are d = 2.247 (I = 100), 2.074 (81), 2.258 (46), 1.785 (43), and 1.885 A (34). Andreyivanovite is the second new phosphide to be described from the Kaidun meteorite. Andreyivanovite could have formed as a result of cooling and crystallization of a melted precursor consisting mainly of Fe-Ni metal enriched in P, Ti, and Cr. Serpentine associated with andreyivanovite would then have formed during aqueous alteration on the parent asteroid. It is also possible that the andreyivanovite could have formed during aqueous alteration, however, artificial FeTiP has been synthesized only during melting experiments, at low oxygen fugacity, and there is no evidence that a hydrothermal genesis is reasonable.

Zolensky, Michael↗
DOE OSTI2024

Improving the Discovery Power of the Dark Energy Survey Gravitational Wave Program in Its Fourth Observing Campaign

The universe is growing at an accelerated rate, yet the several experiments and science cases used to measure this property yield conflicting results for the rate. Known colloquially as the Hubble tension problem, this discrepancy calls for a novel measurement of the Hubble Constant, H0, in order to be resolved. The Dark Energy Survey Gravitational Wave group (DESGW) aims to relieve this tension by performing a standard sirens measurement of H0 independent of traditional methods. To do so in the current era of data abundance and limited telescope time demands a robust, optimized, and complete science software pipeline to carefully balance the transition from gravitational wave data to state-of-the-art images, images to photometric data, and photometric data to identification and analysis of electromagnetic counterparts to gravitational wave signals. This thesis details the contributions of the author to the DESGW Search & Discovery Pipeline for the fourth observing run of the LIGO/Virgo/KAGRA gravitational wave detector network, as well as the science applications that have been pursued.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1990

Copoly(imide-amides) containing hexafluoroisopropylidene

The incorporation of the hexafluoroisopropylidene (HFIP or 6F) group into polymer backbones brings about important and useful changes in properties. These differences include increased thermal and environmental resistance and solubility and decreased dielectric constant and color. Several types of backbones have been substrates for the inclusion of HFIP and all results have reflected impressive property benefits. This project involved the incorporation of 6F groups into a poly(imide-amide) backbone by the condensation of a 6F-containing dianhydride with 4-aminobenzoic acid to yield a diimide terminated with two carboxylic acid groups. This diacid trimer was then polymerized with various diamines. The polymers were obtained in yields of 86-94 percent and with viscosities of 0.90-2.26 dL/g. They were stable to above 500 C and clear, colorless films could be cast from DMAc.

Irvin, David J.↗